methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate

C12H13NS3 — CID 11708775

IUPACmethyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate
SMILESCSC(=S)NCCc1csc2ccccc12
InChIInChI=1S/C12H13NS3/c1-15-12(14)13-7-6-9-8-16-11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeyGCJGCNAYEGRSAX-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.68
Rot. Bonds3

About methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate

methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate (PubChem CID 11708775) has the molecular formula C12H13NS3 and a molecular weight of 267.44 g/mol. Its IUPAC name is methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate
PubChem CID11708775
Molecular FormulaC12H13NS3
Molecular Weight267.44 g/mol
Exact Mass267.02
IUPAC Namemethyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate
SMILESCSC(=S)NCCc1csc2ccccc12
InChIInChI=1S/C12H13NS3/c1-15-12(14)13-7-6-9-8-16-11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeyGCJGCNAYEGRSAX-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Benzo(B)Thiophen-3-Ylmethylamine
CID 2776347
Benzo[b]thiophene-3-ethanamine
CID 26743
N-(2-(5-fluorobenzo[b]thiophen-3-yl)ethyl)acetamide
CID 53231465
3-Methyl-1,2,3,4-tetrahydro{1}benzothieno{3,2-c}pyridine
CID 193900
1-(Benzo[b]thiophen-2-yl)-N-methylmethanamine
CID 693141
(2-Benzo[b]thiophen-3-yl-cyclopropylmethyl)-dimethyl-amine
CID 22638783
Benzo(b)thiophene-3-ethylamine, hydrochloride
CID 209554
2-(1-Benzothiophen-2-yl)ethan-1-amine
CID 12666893
1-(Benzo[b]thiophen-3-yl)-3-aza-bicyclo[3.1.0]hexane
CID 44561206
2-(2-Phenyl-1-benzothiophen-3-yl)ethanamine
CID 12412185
Benzo(b)thiophene-3-ethylamine, N,N-dimethyl-
CID 25118
Benzo(b)thiophene-3-ethylamine, N-methyl-
CID 40599

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate?
The IUPAC name of methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate (CID 11708775) is methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate.
What is the SMILES notation for methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate?
The canonical SMILES for methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate is CSC(=S)NCCc1csc2ccccc12.
What is the InChIKey of methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate?
The InChIKey is GCJGCNAYEGRSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS3/c1-15-12(14)13-7-6-9-8-16-11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,13,14).
What are the key properties of methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate?
methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate has a molecular weight of 267.44 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(1-benzothiophen-3-yl)ethyl]carbamodithioate is sourced from PubChem (CID 11708775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).